Crystallography Open Database

Information card for entry 7237116

Preview

Coordinates	7237116.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-((3-Butylbenzo[d]thiazol-3-ium-2-yl)methylene)-2-(4-(dibutylamino)-2-hydroxyphenyl)-3-(dicyanomethylene)-cyclobut-1-enolate
Formula	C33 H36 N4 O2 S
Calculated formula	C33 H36 N4 O2 S
Title of publication	Central dicyanomethylene-substituted unsymmetrical squaraines and their application in organic solar cells
Authors of publication	Wu, Jianglin; Yang, Daobin; Wang, Qingfen; Yang, Lin; Sasabe, Hisahiro; Sano, Takeshi; Kido, Junji; Lu, Zhiyun; Huang, Yan
Journal of publication	Journal of Materials Chemistry A
Year of publication	2018
Journal volume	6
Journal issue	14
Pages of publication	5797
a	8.9009 ± 0.0005 Å
b	29.0765 ± 0.0017 Å
c	11.744 ± 0.0006 Å
α	90°
β	105.91 ± 0.006°
γ	90°
Cell volume	2923 ± 0.3 Å³
Cell temperature	143 ± 0.1 K
Ambient diffraction temperature	143 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237426 (current)	2019-11-24	cif/ Adding structures of 7237115, 7237116 via cif-deposit CGI script.	7237116.cif